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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Calculated > Energy > Correlation > Full vs Frozen core energies |
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000650 | -0.018361 | -0.048064 | -0.020486 | -0.063308 | -0.063307 | -0.066162 | -0.561157 | -0.561157 | -0.156160 | -0.028947 | -0.162109 | -0.035454 |
MP3=FULL | -0.058558 | -0.090179 | ||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.059779 | -0.026142 | -0.155095 | -0.032458 | |||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ |